2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 201770
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H19NO6/c1-3-4-13(16(21)22)18-15(20)8-12-9(2)11-6-5-10(19)7-14(11)24-17(12)23/h5-7,13,19H,3-4,8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: BURPPJJGQCWDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: 2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164257680
• PubChem CID: 5934504

理论计算性质

• Acid pKa: 3.45006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.31230313
• LogD (pH = 7.4): -1.8141394
• Log P: 1.7296383
• 摩尔折射率: 84.8574 cm^3
• 极化性: 32.84076 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds